ethyl 3-[(dimethylamino)methyl]benzoate

C12H17NO2 — CID 118181907

IUPACethyl 3-[(dimethylamino)methyl]benzoate
SMILESCCOC(=O)c1cccc(CN(C)C)c1
InChIInChI=1S/C12H17NO2/c1-4-15-12(14)11-7-5-6-10(8-11)9-13(2)3/h5-8H,4,9H2,1-3H3
InChIKeyLIFUAHXBRFZLMJ-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.92
Rot. Bonds4

About ethyl 3-[(dimethylamino)methyl]benzoate

ethyl 3-[(dimethylamino)methyl]benzoate (PubChem CID 118181907) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 3-[(dimethylamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(dimethylamino)methyl]benzoate
PubChem CID118181907
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 3-[(dimethylamino)methyl]benzoate
SMILESCCOC(=O)c1cccc(CN(C)C)c1
InChIInChI=1S/C12H17NO2/c1-4-15-12(14)11-7-5-6-10(8-11)9-13(2)3/h5-8H,4,9H2,1-3H3
InChIKeyLIFUAHXBRFZLMJ-UHFFFAOYSA-N
XLogP1.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methylaminomethyl 3-[(dimethylamino)methyl]benzoate
CID 166955135
ethyl 3-(aminomethyl)benzoate
CID 15079215
diethyl benzene-1,3-dicarboxylate
CID 12491
3-[(dimethylamino)methyl]benzamide;hydrochloride
CID 68818367
2-(dimethylamino)ethyl 3-ethylbenzoate
CID 70999207
ethyl 3-acetylbenzoate
CID 11298463
1-[3-[(dimethylamino)methyl]phenyl]-2,2-dimethylpropan-1-one
CID 58256831
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3710984
ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727470
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
ethyl 3-[2-[(dimethylamino)methyl]phenyl]sulfanylbenzoate
CID 16641185

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(dimethylamino)methyl]benzoate?
The IUPAC name of ethyl 3-[(dimethylamino)methyl]benzoate (CID 118181907) is ethyl 3-[(dimethylamino)methyl]benzoate.
What is the SMILES notation for ethyl 3-[(dimethylamino)methyl]benzoate?
The canonical SMILES for ethyl 3-[(dimethylamino)methyl]benzoate is CCOC(=O)c1cccc(CN(C)C)c1.
What is the InChIKey of ethyl 3-[(dimethylamino)methyl]benzoate?
The InChIKey is LIFUAHXBRFZLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-15-12(14)11-7-5-6-10(8-11)9-13(2)3/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 3-[(dimethylamino)methyl]benzoate?
ethyl 3-[(dimethylamino)methyl]benzoate has a molecular weight of 207.27 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(dimethylamino)methyl]benzoate is sourced from PubChem (CID 118181907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).